A general-purpose machine-learning force field for bulk and nanostructured phosphorus

Atomistic simulations of phosphorus represent a challenge due to the element’s highly diverse allotropic structures. Here the authors propose a general-purpose machine-learning force field for elemental phosphorus, which can describe a broad range of relevant bulk and nanostructured allotropes.

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Autores principales:	Volker L. Deringer, Miguel A. Caro, Gábor Csányi
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2020
Materias:	Science Q
Acceso en línea:	https://doaj.org/article/7d1920e3b9eb483f990f704cafbd6cea
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spelling	oai:doaj.org-article:7d1920e3b9eb483f990f704cafbd6cea2021-12-02T15:33:51ZA general-purpose machine-learning force field for bulk and nanostructured phosphorus10.1038/s41467-020-19168-z2041-1723https://doaj.org/article/7d1920e3b9eb483f990f704cafbd6cea2020-10-01T00:00:00Zhttps://doi.org/10.1038/s41467-020-19168-zhttps://doaj.org/toc/2041-1723Atomistic simulations of phosphorus represent a challenge due to the element’s highly diverse allotropic structures. Here the authors propose a general-purpose machine-learning force field for elemental phosphorus, which can describe a broad range of relevant bulk and nanostructured allotropes.Volker L. DeringerMiguel A. CaroGábor CsányiNature PortfolioarticleScienceQENNature Communications, Vol 11, Iss 1, Pp 1-11 (2020)
institution	DOAJ
collection	DOAJ
language	EN
topic	Science Q
spellingShingle	Science Q Volker L. Deringer Miguel A. Caro Gábor Csányi A general-purpose machine-learning force field for bulk and nanostructured phosphorus
description	Atomistic simulations of phosphorus represent a challenge due to the element’s highly diverse allotropic structures. Here the authors propose a general-purpose machine-learning force field for elemental phosphorus, which can describe a broad range of relevant bulk and nanostructured allotropes.
format	article
author	Volker L. Deringer Miguel A. Caro Gábor Csányi
author_facet	Volker L. Deringer Miguel A. Caro Gábor Csányi
author_sort	Volker L. Deringer
title	A general-purpose machine-learning force field for bulk and nanostructured phosphorus
title_short	A general-purpose machine-learning force field for bulk and nanostructured phosphorus
title_full	A general-purpose machine-learning force field for bulk and nanostructured phosphorus
title_fullStr	A general-purpose machine-learning force field for bulk and nanostructured phosphorus
title_full_unstemmed	A general-purpose machine-learning force field for bulk and nanostructured phosphorus
title_sort	general-purpose machine-learning force field for bulk and nanostructured phosphorus
publisher	Nature Portfolio
publishDate	2020
url	https://doaj.org/article/7d1920e3b9eb483f990f704cafbd6cea
work_keys_str_mv	AT volkerlderinger ageneralpurposemachinelearningforcefieldforbulkandnanostructuredphosphorus AT miguelacaro ageneralpurposemachinelearningforcefieldforbulkandnanostructuredphosphorus AT gaborcsanyi ageneralpurposemachinelearningforcefieldforbulkandnanostructuredphosphorus AT volkerlderinger generalpurposemachinelearningforcefieldforbulkandnanostructuredphosphorus AT miguelacaro generalpurposemachinelearningforcefieldforbulkandnanostructuredphosphorus AT gaborcsanyi generalpurposemachinelearningforcefieldforbulkandnanostructuredphosphorus
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A general-purpose machine-learning force field for bulk and nanostructured phosphorus

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